2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C26H32F3N5O2S — CID 166177700

IUPAC2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ncccc12
InChIInChI=1S/C26H32F3N5O2S/c1-15-12-21(37-4)20(24(35)32-15)13-31-25(36)22-17(3)34(23-19(22)6-5-9-30-23)16(2)18-7-10-33(11-8-18)14-26(27,28)29/h5-6,9,12,16,18,20H,7-8,10-11,13-14H2,1-4H3,(H,31,36)/t16-,20?/m1/s1
InChIKeyZDWQLSWIDLRCCH-QRIPLOBPSA-N
MW535.64 g/mol
LogP4.77
Rot. Bonds7

About 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide

2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 166177700) has the molecular formula C26H32F3N5O2S and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID166177700
Molecular FormulaC26H32F3N5O2S
Molecular Weight535.64 g/mol
Exact Mass535.22
IUPAC Name2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ncccc12
InChIInChI=1S/C26H32F3N5O2S/c1-15-12-21(37-4)20(24(35)32-15)13-31-25(36)22-17(3)34(23-19(22)6-5-9-30-23)16(2)18-7-10-33(11-8-18)14-26(27,28)29/h5-6,9,12,16,18,20H,7-8,10-11,13-14H2,1-4H3,(H,31,36)/t16-,20?/m1/s1
InChIKeyZDWQLSWIDLRCCH-QRIPLOBPSA-N
XLogP4.77
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 166177700) is 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ncccc12.
What is the InChIKey of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ZDWQLSWIDLRCCH-QRIPLOBPSA-N. The full InChI is InChI=1S/C26H32F3N5O2S/c1-15-12-21(37-4)20(24(35)32-15)13-31-25(36)22-17(3)34(23-19(22)6-5-9-30-23)16(2)18-7-10-33(11-8-18)14-26(27,28)29/h5-6,9,12,16,18,20H,7-8,10-11,13-14H2,1-4H3,(H,31,36)/t16-,20?/m1/s1.
What are the key properties of 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 166177700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).